Polarizable dipolar two-center Lennard-Jones fluids: Computer simulations and equation of state

Kriebel, Christian; Winkelmann, Jochen
November 1996
Journal of Chemical Physics;11/22/1996, Vol. 105 Issue 20, p9316
Academic Journal
Electrostatic contributions from permanent and induced dipoles have a considerable effect on the thermodynamic behavior of polar fluids. We derive a renormalized equation of state (1R-EOS) for the Helmholtz free energy of a polarizable dipolar two-center Lennard-Jones fluid, where for the first time polarizable dipolar interactions are combined with a nonspherical molecular shape. This hybrid EOS is constructed as a sum of the Helmholtz energy F2CLJ for a two-center Lennard-Jones (2CLJ) fluid and a renormalized electrostatic contribution Fel. Wertheim’s renormalization procedure for inductive interactions was applied to a recently developed equation of state for dipolar 2CLJ fluids. We demonstrate that this renormalization applies to a simulation based equation of state and we determine the influence of the polarizability on the Helmholtz energy of a polarizable dipolar 2CLJ fluid as a function of its molecular elongation. Predictions from this renormalized equation of state for thermodynamic properties of the homogeneous phase show good agreement with molecular dynamics simulation data. © 1996 American Institute of Physics.


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